[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate

C14H16BrF2N3O3 — CID 175396233

IUPAC[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
SMILESCc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O
InChIInChI=1S/C14H16BrF2N3O3/c1-8-5-19-11(15)4-10(8)12(21)20-7-14(16,17)3-2-9(20)6-23-13(18)22/h4-5,9H,2-3,6-7H2,1H3,(H2,18,22)
InChIKeyQEMKFPDHNVERAZ-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.49
Rot. Bonds3

About [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate

[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate (PubChem CID 175396233) has the molecular formula C14H16BrF2N3O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate.

Molecular Properties

Compound Name[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
PubChem CID175396233
Molecular FormulaC14H16BrF2N3O3
Molecular Weight392.20 g/mol
Exact Mass391.03
IUPAC Name[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
SMILESCc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O
InChIInChI=1S/C14H16BrF2N3O3/c1-8-5-19-11(15)4-10(8)12(21)20-7-14(16,17)3-2-9(20)6-23-13(18)22/h4-5,9H,2-3,6-7H2,1H3,(H2,18,22)
InChIKeyQEMKFPDHNVERAZ-UHFFFAOYSA-N
XLogP2.49
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
CID 175396172
[5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-4-carbonyl]piperidin-2-yl]methyl carbamate
CID 175396184
[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396226
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396225
[(2R)-1-(6-chloropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396178
[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396220
[(2R)-5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidine-4-carbonyl]piperidin-2-yl]methyl N-tert-butylcarbamate
CID 175396215
[6-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-(5-methoxy-2,4-dimethylphenyl)methanone
CID 164584897
2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 174049608
[5,5-difluoro-2-(methylaminomethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 134408415
N-[[1-[6-[(4-cyclobutyloxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036164
N-[[1-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036173

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The IUPAC name of [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate (CID 175396233) is [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate.
What is the SMILES notation for [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The canonical SMILES for [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate is Cc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O.
What is the InChIKey of [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The InChIKey is QEMKFPDHNVERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3O3/c1-8-5-19-11(15)4-10(8)12(21)20-7-14(16,17)3-2-9(20)6-23-13(18)22/h4-5,9H,2-3,6-7H2,1H3,(H2,18,22).
What are the key properties of [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate has a molecular weight of 392.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate is sourced from PubChem (CID 175396233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).